2-[4-[[4-[4-[3,5-difluoro-4-(1,1,2,3,3,3-hexafluoropropyl)phenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane

C37H29F13O3 — CID 59329721

IUPAC2-[4-[[4-[4-[3,5-difluoro-4-(1,1,2,3,3,3-hexafluoropropyl)phenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
SMILESCCCCCC1COC(c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(C(F)(F)C(F)C(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C37H29F13O3/c1-2-3-4-5-19-17-51-33(52-18-19)21-7-11-26(29(40)13-21)37(49,50)53-23-8-10-24(28(39)16-23)20-6-9-25(27(38)12-20)22-14-30(41)32(31(42)15-22)35(44,45)34(43)36(46,47)48/h6-16,19,33-34H,2-5,17-18H2,1H3
InChIKeySYEFRWSOGBHZER-UHFFFAOYSA-N
MW768.61 g/mol
LogP12.08
Rot. Bonds12

About 2-[4-[[4-[4-[3,5-difluoro-4-(1,1,2,3,3,3-hexafluoropropyl)phenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane

2-[4-[[4-[4-[3,5-difluoro-4-(1,1,2,3,3,3-hexafluoropropyl)phenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane (PubChem CID 59329721) has the molecular formula C37H29F13O3 and a molecular weight of 768.61 g/mol. Its IUPAC name is 2-[4-[[4-[4-[3,5-difluoro-4-(1,1,2,3,3,3-hexafluoropropyl)phenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[[4-[4-[3,5-difluoro-4-(1,1,2,3,3,3-hexafluoropropyl)phenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
PubChem CID59329721
Molecular FormulaC37H29F13O3
Molecular Weight768.61 g/mol
Exact Mass768.19
IUPAC Name2-[4-[[4-[4-[3,5-difluoro-4-(1,1,2,3,3,3-hexafluoropropyl)phenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
SMILESCCCCCC1COC(c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(C(F)(F)C(F)C(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C37H29F13O3/c1-2-3-4-5-19-17-51-33(52-18-19)21-7-11-26(29(40)13-21)37(49,50)53-23-8-10-24(28(39)16-23)20-6-9-25(27(38)12-20)22-14-30(41)32(31(42)15-22)35(44,45)34(43)36(46,47)48/h6-16,19,33-34H,2-5,17-18H2,1H3
InChIKeySYEFRWSOGBHZER-UHFFFAOYSA-N
XLogP12.08
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.61
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[[4-[4-[3,5-difluoro-4-(1,1,2,3,3,3-hexafluoropropyl)phenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane with MolForge

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Related Compounds

2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59329563
2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59328273
2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-heptyl-1,3-dioxane
CID 59330031
2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59328516
2-[4-[4-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59329517
5-butyl-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane;5-butyl-2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane;5-butyl-2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]-1,3-dioxane;2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-ethyl-1,3-dioxane;2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane;2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane;2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane;2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]-5-propyl-1,3-dioxane
CID 160676556
2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 59329888
2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]phenyl]-5-heptyl-1,3-dioxane
CID 59328763
2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 59330123
5-butyl-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane
CID 58362062
2-[4-[[4-[4-[4-(difluoromethyl)-3-fluorophenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 59328615
2-[4-[[4-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 59329005

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-[3,5-difluoro-4-(1,1,2,3,3,3-hexafluoropropyl)phenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane?
The IUPAC name of 2-[4-[[4-[4-[3,5-difluoro-4-(1,1,2,3,3,3-hexafluoropropyl)phenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane (CID 59329721) is 2-[4-[[4-[4-[3,5-difluoro-4-(1,1,2,3,3,3-hexafluoropropyl)phenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[[4-[4-[3,5-difluoro-4-(1,1,2,3,3,3-hexafluoropropyl)phenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane?
The canonical SMILES for 2-[4-[[4-[4-[3,5-difluoro-4-(1,1,2,3,3,3-hexafluoropropyl)phenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane is CCCCCC1COC(c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(C(F)(F)C(F)C(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)OC1.
What is the InChIKey of 2-[4-[[4-[4-[3,5-difluoro-4-(1,1,2,3,3,3-hexafluoropropyl)phenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane?
The InChIKey is SYEFRWSOGBHZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29F13O3/c1-2-3-4-5-19-17-51-33(52-18-19)21-7-11-26(29(40)13-21)37(49,50)53-23-8-10-24(28(39)16-23)20-6-9-25(27(38)12-20)22-14-30(41)32(31(42)15-22)35(44,45)34(43)36(46,47)48/h6-16,19,33-34H,2-5,17-18H2,1H3.
What are the key properties of 2-[4-[[4-[4-[3,5-difluoro-4-(1,1,2,3,3,3-hexafluoropropyl)phenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane?
2-[4-[[4-[4-[3,5-difluoro-4-(1,1,2,3,3,3-hexafluoropropyl)phenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane has a molecular weight of 768.61 g/mol, XLogP of 12.08, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[4-[3,5-difluoro-4-(1,1,2,3,3,3-hexafluoropropyl)phenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane is sourced from PubChem (CID 59329721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).